tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate

C41H54N6O6 — CID 59176592

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12)[C@H]1CCCc2cccnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C41H54N6O6/c1-40(2,3)52-38(49)46(39(50)53-41(4,5)6)22-10-9-21-45(34-17-11-13-29-14-12-19-43-36(29)34)27-32-37-31(18-20-42-32)30-15-7-8-16-33(30)47(37)28-35(48)44-23-25-51-26-24-44/h7-8,12,14-16,18-20,34H,9-11,13,17,21-28H2,1-6H3/t34-/m0/s1
InChIKeyZGCXGPGNWLUQFH-UMSFTDKQSA-N
MW726.92 g/mol
LogP7.28
Rot. Bonds10

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate (PubChem CID 59176592) has the molecular formula C41H54N6O6 and a molecular weight of 726.92 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate
PubChem CID59176592
Molecular FormulaC41H54N6O6
Molecular Weight726.92 g/mol
Exact Mass726.41
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12)[C@H]1CCCc2cccnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C41H54N6O6/c1-40(2,3)52-38(49)46(39(50)53-41(4,5)6)22-10-9-21-45(34-17-11-13-29-14-12-19-43-36(29)34)27-32-37-31(18-20-42-32)30-15-7-8-16-33(30)47(37)28-35(48)44-23-25-51-26-24-44/h7-8,12,14-16,18-20,34H,9-11,13,17,21-28H2,1-6H3/t34-/m0/s1
InChIKeyZGCXGPGNWLUQFH-UMSFTDKQSA-N
XLogP7.28
TPSA119.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate (CID 59176592) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate is CC(C)(C)OC(=O)N(CCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12)[C@H]1CCCc2cccnc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate?
The InChIKey is ZGCXGPGNWLUQFH-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H54N6O6/c1-40(2,3)52-38(49)46(39(50)53-41(4,5)6)22-10-9-21-45(34-17-11-13-29-14-12-19-43-36(29)34)27-32-37-31(18-20-42-32)30-15-7-8-16-33(30)47(37)28-35(48)44-23-25-51-26-24-44/h7-8,12,14-16,18-20,34H,9-11,13,17,21-28H2,1-6H3/t34-/m0/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate has a molecular weight of 726.92 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]carbamate is sourced from PubChem (CID 59176592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).